4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine

C32H39N7O2 — CID 76903286

IUPAC4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine
SMILESCCC(Nc1nc(N)nc(C)c1/C=C/c1ncccc1OC)c1cc2cccc(C)c2nc1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C32H39N7O2/c1-7-26(36-30-24(22(5)35-32(33)38-30)13-14-27-28(40-6)12-9-15-34-27)25-16-23-11-8-10-19(2)29(23)37-31(25)39-17-20(3)41-21(4)18-39/h8-16,20-21,26H,7,17-18H2,1-6H3,(H3,33,35,36,38)/b14-13+/t20-,21+,26?
InChIKeyQREIHSOSSTYESO-MCZMEGSFSA-N
MW553.71 g/mol
LogP5.97
Rot. Bonds8

About 4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine

4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 76903286) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine
PubChem CID76903286
Molecular FormulaC32H39N7O2
Molecular Weight553.71 g/mol
Exact Mass553.32
IUPAC Name4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine
SMILESCCC(Nc1nc(N)nc(C)c1/C=C/c1ncccc1OC)c1cc2cccc(C)c2nc1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C32H39N7O2/c1-7-26(36-30-24(22(5)35-32(33)38-30)13-14-27-28(40-6)12-9-15-34-27)25-16-23-11-8-10-19(2)29(23)37-31(25)39-17-20(3)41-21(4)18-39/h8-16,20-21,26H,7,17-18H2,1-6H3,(H3,33,35,36,38)/b14-13+/t20-,21+,26?
InChIKeyQREIHSOSSTYESO-MCZMEGSFSA-N
XLogP5.97
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine (CID 76903286) is 4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine is CCC(Nc1nc(N)nc(C)c1/C=C/c1ncccc1OC)c1cc2cccc(C)c2nc1N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is QREIHSOSSTYESO-MCZMEGSFSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-7-26(36-30-24(22(5)35-32(33)38-30)13-14-27-28(40-6)12-9-15-34-27)25-16-23-11-8-10-19(2)29(23)37-31(25)39-17-20(3)41-21(4)18-39/h8-16,20-21,26H,7,17-18H2,1-6H3,(H3,33,35,36,38)/b14-13+/t20-,21+,26?.
What are the key properties of 4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine?
4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 553.71 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 76903286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).